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Identification
NameN'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE
Accession NumberDB07250
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 430.842
Monoisotopic: 430.104397445
Chemical FormulaC20H19ClN4O5
InChI KeyHMKLUOPMOJOUDZ-UHFFFAOYSA-N
InChI
InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
IUPAC Name
4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILES
COC1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC(OC)=C1OC
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzodioxoles
SubclassNot Available
Direct parentBenzodioxoles
Alternative parentsAnisoles; Aminopyrimidines and Derivatives; Alkyl Aryl Ethers; Chlorobenzenes; Aryl Chlorides; Secondary Amines; Acetals; Polyamines; Organochlorides
Substituentsanisole; phenol ether; alkyl aryl ether; aminopyrimidine; chlorobenzene; benzene; pyrimidine; aryl halide; aryl chloride; polyamine; ether; secondary amine; acetal; organohalogen; organochloride; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9769
Blood Brain Barrier + 0.6542
Caco-2 permeable - 0.5091
P-glycoprotein substrate Non-substrate 0.6212
P-glycoprotein inhibitor I Non-inhibitor 0.7597
P-glycoprotein inhibitor II Inhibitor 0.5099
Renal organic cation transporter Non-inhibitor 0.8437
CYP450 2C9 substrate Non-substrate 0.8408
CYP450 2D6 substrate Non-substrate 0.8378
CYP450 3A4 substrate Substrate 0.5788
CYP450 1A2 substrate Non-inhibitor 0.5474
CYP450 2C9 substrate Inhibitor 0.558
CYP450 2D6 substrate Non-inhibitor 0.6108
CYP450 2C19 substrate Inhibitor 0.567
CYP450 3A4 substrate Inhibitor 0.8984
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9044
Ames test Non AMES toxic 0.5529
Carcinogenicity Non-carcinogens 0.9109
Biodegradation Not ready biodegradable 0.9935
Rat acute toxicity 2.3913 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8828
hERG inhibition (predictor II) Non-inhibitor 0.879
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.29e-02 g/lALOGPS
logP4.45ALOGPS
logP3.96ChemAxon
logS-3.9ALOGPS
pKa (strongest acidic)12.63ChemAxon
pKa (strongest basic)5.03ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count9ChemAxon
hydrogen donor count2ChemAxon
polar surface area95.99ChemAxon
rotatable bond count7ChemAxon
refractivity109.92ChemAxon
polarizability42.34ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound24836813
PubChem Substance99443721
ChemSpider22376395
HET7X2
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Ephrin type-B receptor 4

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ephrin type-B receptor 4 P54760 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on September 15, 2010 15:19 / Updated on September 16, 2013 18:05